All Stories

  1. Quantifying magnetic anisotropy using X-ray and neutron diffraction

    Article • IUCrJ, September 2021, International Union of Crystallography

    Dr Jacob Overgaard

  2. Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes

    Article • Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, March 2017, International Union of Crystallography

    Dr Jacob Overgaard

  3. Expanding the usage of the Source Function to experimental electron densities

    Article • Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, April 2016, International Union of Crystallography

    Dr Jacob Overgaard

  4. Quantitative analysis of intermolecular interactions in orthorhombic rubrene

    Article • IUCrJ, August 2015, International Union of Crystallography

    Dr Jacob Overgaard, Dr. Mads Ry Vogel Jørgensen

  5. Accurate atomic displacement parameters from time-of-flight neutron-diffraction data at TOPAZ

    Article • Acta Crystallographica Section A Foundations and Advances, September 2014, International Union of Crystallography

    Dr Jacob Overgaard, Dr. Mads Ry Vogel Jørgensen

  6. (NH4)4Sn2S6·3H2O: Crystal Structure, Thermal Decomposition, and Precursor for Textured Thin Film

    Article • Chemistry of Materials, July 2014, American Chemical Society (ACS)

    Dr Jacob Overgaard

  7. Anisotropic thermal expansion in a metal–organic framework

    Article • Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, May 2014, International Union of Crystallography

    Dr Jacob Overgaard

  8. Access to 1,2-Dihydroisoquinolines through Gold-Catalyzed Formal [4+2] Cycloaddition

    Article • Chemistry - A European Journal, May 2014, Wiley

    Dr Jacob Overgaard

  9. Host Perturbation in a β-Hydroquinone Clathrate Studied by Combined X-ray/Neutron Charge-Density Analysis: Implications for Molecular Inclusion in Supramolecular Entities

    Article • Chemistry - A European Journal, May 2014, Wiley

    Dr Jacob Overgaard, Professor Mark A Spackman, Dr. Mads Ry Vogel Jørgensen

  10. A structural study of a three-membered linear metal chain compound at elevated pressure

    Article • Dalton Transactions, January 2014, Royal Society of Chemistry

    Dr Jacob Overgaard

  11. Atomic properties and chemical bonding in the pyrite and marcasite polymorphs of FeS2: a combined experimental and theoretical electron density study

    Article • Chemical Science, January 2014, Royal Society of Chemistry

    Dr Jacob Overgaard, Dr. Mads Ry Vogel Jørgensen

  12. Comparative study of X-ray charge-density data on CoSb3

    Article • Acta Crystallographica Section A Foundations of Crystallography, October 2013, International Union of Crystallography

    Dr Jacob Overgaard, Dr Carlo Gatti

  13. High-pressure Single-crystal X-ray Diffraction Study of the Photomagnetic Switching Complex - [Y(DMF)4(H2O)3(μ-CN)Fe(CN)5]·H2O

    Article • Journal of the Chinese Chemical Society, May 2013, Wiley

    Dr Jacob Overgaard

  14. Electron Localisation in Ga-Heterocyclic Compounds

    Article • Zeitschrift für anorganische und allgemeine Chemie, May 2013, Wiley

    Dr Jacob Overgaard

  15. Experimental Electron Density Studies of Inorganic Materials

    Article • Zeitschrift für anorganische und allgemeine Chemie, May 2013, Wiley

    Dr Jacob Overgaard

  16. Pushing X-ray Electron Densities to the Limit: Thermoelectric CoSb3

    Article • Angewandte Chemie, December 2012, Wiley

    Dr Jacob Overgaard

  17. Experimental and Theoretical Charge Densities of a Zinc-Containing Coordination Polymer, Zn(HCOO)2(H2O)2

    Article • Inorganic Chemistry, December 2012, American Chemical Society (ACS)

    Dr Jacob Overgaard, Dr Carlo Gatti, Dr. Mads Ry Vogel Jørgensen

  18. Pressure versus Temperature Effects on Intramolecular Electron Transfer in Mixed-Valence Complexes

    Article • Chemistry - A European Journal, November 2012, Wiley

    Dr Jacob Overgaard, Dr. Mads Ry Vogel Jørgensen

  19. Synthesis and Structural Investigation of Zr(BH4)4

    Article • The Journal of Physical Chemistry C, September 2012, American Chemical Society (ACS)

    Dr Jacob Overgaard

  20. Testing the Concept of Hypervalency: Charge Density Analysis of K2SO4

    Article • Inorganic Chemistry, July 2012, American Chemical Society (ACS)

    Dr Jacob Overgaard, Dr Carlo Gatti, Dr. Mads Ry Vogel Jørgensen

  21. Glucose-assisted continuous flow synthesis of Bi2Te3 nanoparticles in supercritical/near-critical water

    Article • The Journal of Supercritical Fluids, July 2012, Elsevier

    Dr Jacob Overgaard

  22. On the significance of Bragg reflections

    Article • Acta Crystallographica Section A Foundations of Crystallography, February 2012, International Union of Crystallography

    Dr Jacob Overgaard, Dr. Mads Ry Vogel Jørgensen

  23. Analysis of the Photomagnetic Properties of Cyano-Bridged Heterobimetallic Complexes by X-Ray Diffraction

    Article • Inorganic Chemistry, October 2011, American Chemical Society (ACS)

    Dr Jacob Overgaard, Dr. Mads Ry Vogel Jørgensen

  24. Enamine-Mediated Addition of Aldehydes to Cyclic Enones

    Article • Advanced Synthesis & Catalysis, August 2011, Wiley

    Dr Jacob Overgaard

  25. trans-Dibromidobis(1-ethyl-3-methylimidazol-2-ylidene)palladium(II)

    Article • Acta Crystallographica Section E Structure Reports Online, August 2011, International Union of Crystallography

    Dr Jacob Overgaard

  26. Intermolecular Interactions and Electrostatic Properties of the β-Hydroquinone Apohost: Implications for Supramolecular Chemistry

    Article • The Journal of Physical Chemistry A, August 2011, American Chemical Society (ACS)

    Dr Jacob Overgaard, Professor Mark A Spackman

  27. Experimental Charge Density Analysis of a Gallium(I) N-Heterocyclic Carbene Analogue

    Article • Inorganic Chemistry, August 2011, American Chemical Society (ACS)

    Dr Jacob Overgaard

  28. Taking Advantage of the Ambivalent Reactivity of Ynamides in Gold Catalysis: A Rare Case of Alkyne Dimerization

    Article • Angewandte Chemie, April 2011, Wiley

    Dr Jacob Overgaard

  29. A photo-induced excited state structure of a hetero-bimetallic ionic pair complex, Nd(DMA)4(H2O)4Fe(CN)6·3H2O, analyzed by single crystal X-ray diffraction

    Article • Chemical Communications, January 2011, Royal Society of Chemistry

    Dr Jacob Overgaard

  30. Temperature-dependent crystal structure of the isopropanol clathrate of Dianin's compound

    Article • Chemical Communications, January 2011, Royal Society of Chemistry

    Dr Jacob Overgaard, Professor Mark A Spackman

  31. Charge Density in Materials and Energy Science

    Article • January 2011, Springer Science + Business Media

    Dr Jacob Overgaard

  32. Crystal Structures and Physical Properties of Three New Manganese-Based Coordination Polymers with p-Biphenyldicarboxylic Acid Linkers

    Article • European Journal of Inorganic Chemistry, December 2010, Wiley

    Dr Jacob Overgaard, Dr. Mads Ry Vogel Jørgensen

  33. First Experimental Characterization of a Non-nuclear Attractor in a Dimeric Magnesium(I) Compound

    Article • The Journal of Physical Chemistry A, December 2010, American Chemical Society (ACS)

    Dr Jacob Overgaard

  34. Practical Synthesis of β-Carbonyl Phenyltetrazolesulfones and Investigations of Their Reactivities in Organocatalysis

    Article • European Journal of Organic Chemistry, December 2010, Wiley

    Dr Jacob Overgaard

  35. Synthesis, Crystal Structure, Atomic Hirshfeld Surfaces, and Physical Properties of Hexagonal CeMnNi4

    Article • Inorganic Chemistry, September 2010, American Chemical Society (ACS)

    Dr Jacob Overgaard, Professor Mark A Spackman

  36. Multipole electron-density modelling of synchrotron powder diffraction data: the case of diamond

    Article • Acta Crystallographica Section A Foundations of Crystallography, May 2010, International Union of Crystallography

    Dr Jacob Overgaard

  37. In Situ Generated Bulky Palladium Hydride Complexes as Catalysts for the Efficient Isomerization of Olefins. Selective Transformation of Terminal Alkenes to 2-Alkenes

    Article • Journal of the American Chemical Society, May 2010, American Chemical Society (ACS)

    Dr Jacob Overgaard

  38. Photomagnetic Switching of Heterometallic Complexes [M(dmf) 4 (H 2 O) 3 (μ-CN)Fe(CN) 5 ]⋅H 2 O (M=Nd, La, Gd, Y) Analyzed by Single-Crystal X-ray Diffraction and Ab Initio Theory

    Article • Chemistry - A European Journal, May 2010, Wiley

    Dr Jacob Overgaard, Prof. Frank Jensen

  39. Multicomponent asymmetric reactions mediated by proline lithium salt

    Article • Organic & Biomolecular Chemistry, January 2010, Royal Society of Chemistry

    Dr Jacob Overgaard

  40. Charge Density Methods in Hydrogen Bond Studies

    Article • January 2010, Springer Science + Business Media

    Dr Jacob Overgaard

  41. Experimental and theoretical charge-density study of a tetranuclear cobalt carbonyl complex

    Article • Acta Crystallographica Section B Structural Science, November 2009, International Union of Crystallography

    Dr Jacob Overgaard

  42. Effects of Weak Intermolecular Interactions on the Molecular Isomerism of Tricobalt Metal Chains

    Article • Journal of the American Chemical Society, May 2009, American Chemical Society (ACS)

    Dr Jacob Overgaard, Professor Mark A Spackman

  43. ChemInform Abstract: Fast Preparation and Characterization of Quaternary Thermoelectric Clathrates.

    Article • ChemInform, March 2009, Wiley

    Professor Henrik Birkedal, Dr Jacob Overgaard

  44. Experimental Electron Density Study of the Mg−Mg Bonding Character in a Magnesium(I) Dimer

    Article • Journal of the American Chemical Society, March 2009, American Chemical Society (ACS)

    Dr Jacob Overgaard

  45. Photomagnetic Switching of the Complex [Nd(dmf) 4 (H 2 O) 3 (μ-CN)Fe(CN) 5 ]⋅H 2 O Analyzed by Single-Crystal X-Ray Diffraction

    Article • Angewandte Chemie, March 2009, Wiley

    Dr Jacob Overgaard

  46. Experimental charge density in an oxidized trinuclear iron complex using 15 K synchrotron and 100 K conventional single-crystal X-ray diffraction

    Article • Dalton Transactions, January 2009, Royal Society of Chemistry

    Dr Jacob Overgaard

  47. Fast Preparation and Characterization of Quarternary Thermoelectric Clathrates

    Article • Chemistry of Materials, December 2008, American Chemical Society (ACS)

    Professor Henrik Birkedal, Dr Jacob Overgaard

  48. Helium cryostat synchrotron charge densities determined using a large CCD detector – the upgraded beamline D3 at DESY

    Article • Journal of Applied Crystallography, August 2008, International Union of Crystallography

    Dr Jacob Overgaard

  49. Organocatalytic Asymmetric Synthesis of Versatile γ-Lactams

    Article • Angewandte Chemie, June 2008, Wiley

    Dr Jacob Overgaard

  50. Synchrotron X-ray Charge Density Study of Coordination Polymer Co3(C8H4O4)4(C4H12N)2(C5H11NO)3at 16 K

    Article • Journal of the American Chemical Society, May 2008, American Chemical Society (ACS)

    Dr Jacob Overgaard

  51. Organocatalytic Asymmetric Conjugate Addition to Allenic Esters and Ketones

    Article • Journal of the American Chemical Society, March 2008, American Chemical Society (ACS)

    Dr Jacob Overgaard

  52. Experimental and Theoretical Charge Density Study of Chemical Bonding in a Co Dimer Complex

    Article • Journal of the American Chemical Society, March 2008, American Chemical Society (ACS)

    Dr Jacob Overgaard

  53. Tetrakis(μ-pivalato-κ2O:O′)bis[(2-methylpyridine-κN)iron(II)](Fe—Fe)

    Article • Acta Crystallographica Section E Structure Reports Online, February 2008, International Union of Crystallography

    Dr Jacob Overgaard

  54. Organocatalytic asymmetric vinylogous addition to quinones – formation of optically active α-aryl ketones

    Article • Chemical Communications, January 2008, Royal Society of Chemistry

    Dr Jacob Overgaard

  55. Synchrotron X-Ray Charge-Density Study of Coordination Polymer [Mn(HCOO)2(H2O)2]∞

    Article • Chemistry - A European Journal, November 2007, Wiley

    Dr Jacob Overgaard

  56. Experimental and Theoretical Charge Density Distribution in Two Ternary Cobalt(III) Complexes of Aromatic Amino Acids

    Article • The Journal of Physical Chemistry A, September 2007, American Chemical Society (ACS)

    Dr Jacob Overgaard

  57. Asymmetric Organocatalytic α-Arylation of Aldehydes

    Article • Angewandte Chemie, July 2007, Wiley

    Dr Jacob Overgaard

  58. Cover Picture: Organocatalytic Highly Enantioselective α-Arylation of β-Ketoesters / Asymmetric Organocatalytic α-Arylation of Aldehydes (Angew. Chem. Int. Ed. 29/2007)

    Article • Angewandte Chemie, July 2007, Wiley

    Dr Jacob Overgaard

  59. Electronic Structure of the Alkyne-Bridged Dicobalt Hexacarbonyl Complex Co2 μ-C2H2 (CO)6:  Evidence for Singlet Diradical Character and Implications for Metal−Metal Bonding

    Article • Inorganic Chemistry, July 2007, American Chemical Society (ACS)

    Dr Jacob Overgaard

  60. SmI2-Promoted Radical Addition Reactions with N-(2-Indolylacyl)oxazolidinones:  Synthesis of Bisindole Compounds

    Article • The Journal of Organic Chemistry, April 2007, American Chemical Society (ACS)

    Dr Jacob Overgaard

  61. Experimental electron density study of a complex between copper(ii) and the antibacterial quinolone family member ciprofloxacin

    Article • Dalton Transactions, January 2007, Royal Society of Chemistry

    Iztok Turel, Dr Jacob Overgaard

  62. Organocatalytic asymmetric “anti-Michael” reaction of β-ketoesters

    Article • Chemical Communications, January 2007, Royal Society of Chemistry

    Dr Jacob Overgaard

  63. Organocatalytic Asymmetric Direct α-Alkynylation of Cyclic β-Ketoesters

    Article • Journal of the American Chemical Society, December 2006, American Chemical Society (ACS)

    Dr Jacob Overgaard

  64. Short Strong Hydrogen Bonds in 2-Acetyl-1,8-dihydroxy-3,6-dimethylnaphthalene:  An Outlier to Current Hydrogen Bonding Theory?

    Article • The Journal of Physical Chemistry A, December 2006, American Chemical Society (ACS)

    Dr Jacob Overgaard

  65. Crystal Structures of Thermoelectric n- and p-type Ba8Ga16Ge30 Studied by Single Crystal, Multitemperature, Neutron Diffraction, Conventional X-ray Diffraction and Resonant Synchrotron X-ray Diffraction

    Article • Journal of the American Chemical Society, November 2006, American Chemical Society (ACS)

    Dr Jacob Overgaard

  66. An Eu-based metal–organic framework: poly[[tris(μ4-benzene-1,4-dicarboxylato)bis(μ2-N,N-diethylformamide)dieuropium(III)] 0.7-hydrate]

    Article • Acta Crystallographica Section E Structure Reports Online, November 2006, International Union of Crystallography

    Dr Jacob Overgaard

  67. Studies of a Molecular Hourglass: Synthesis and Magnetic Characterisation of a Cyclic Dodecanuclear {Cr10Cu2} Complex

    Article • Chemistry - A European Journal, November 2006, Wiley

    Dr Jacob Overgaard

  68. Non-Biaryl Atropisomers in Organocatalysis

    Article • Chemistry - A European Journal, August 2006, Wiley

    Dr Jacob Overgaard

  69. Triaquatetrakis(dimethylacetamide-κO)gadolinium(III) hexacyanoferrate(III) dihydrate

    Article • Acta Crystallographica Section E Structure Reports Online, April 2006, International Union of Crystallography

    Dr Jacob Overgaard

  70. Hexaaqua-1κ3 O,3κ3 O-tri-μ-cyano-1:2κ2 N:C;2:3κ2 C:N;3:4κ2 N...

    Article • Acta Crystallographica Section E Structure Reports Online, March 2006, International Union of Crystallography

    Dr Jacob Overgaard

  71. Poly[sesqui(μ4-biphenyl-4,4′-dicarboxylato-κ4O:O′:O′′:O′′′)(diethylformamide-κO)gadolinium]

    Article • Acta Crystallographica Section E Structure Reports Online, October 2005, International Union of Crystallography

    Dr Jacob Overgaard

  72. Diethanolaminiumcyclo-octa-μ2-fluoro-hexadeca-μ2-trimethylacetato-κ32O:O′-heptachromium(III)nickel(II) ethyl acetate 0.5-solvate

    Article • Acta Crystallographica Section E Structure Reports Online, July 2005, International Union of Crystallography

    Dr Jacob Overgaard

  73. A gadolinium-based metal–organic framework, poly[[tris(μ4-benzene-1,4-dicarboxylato)bis(μ2-N,N-diethylformamide)digadolinium(III)] monohydrate]

    Article • Acta Crystallographica Section E Structure Reports Online, June 2005, International Union of Crystallography

    Dr Jacob Overgaard

  74. Bis(μ-diacetylacetonato)bis[pyridinecopper(II)]

    Article • Acta Crystallographica Section E Structure Reports Online, April 2005, International Union of Crystallography

    Dr Jacob Overgaard

  75. Tetraaquatetrakis(dimethylacetamide-κO)neodymium(III) hexacyanoferrate(III) trihydrate

    Article • Acta Crystallographica Section E Structure Reports Online, January 2005, International Union of Crystallography

    Dr Jacob Overgaard

  76. Experimental charge density of a potential DHO synthetase inhibitor: dimethyl-trans-2-oxohexahydro-pyrimidine-4,6-dicarboxylate

    Article • Organic & Biomolecular Chemistry, January 2005, Royal Society of Chemistry

    Dr Jacob Overgaard

  77. Influencing the nuclearity and constitution of heterometallic rings via templates

    Article • Chemical Communications, January 2005, Royal Society of Chemistry

    Dr Jacob Overgaard

  78. A family of heterometallic wheels containing potentially fourteen hundred siblings

    Article • Chemical Communications, January 2005, Royal Society of Chemistry

    Dr Jacob Overgaard

  79. Structural and Magnetic Investigations of the Mixed-Valence FeII,III Two-Dimensional Layer Complex, [Fe2IIFe2III(HCOO)10(C6H7N)6]n

    Article • ChemPhysChem, November 2004, Wiley

    Dr Jacob Overgaard

  80. The Magnetic Möbius Strip: Synthesis, Structure, and Magnetic Studies of Odd-Numbered Antiferromagnetically Coupled Wheels

    Article • Angewandte Chemie, October 2004, Wiley

    Dr Jacob Overgaard

  81. The experimental electron density in polymorphs A and B of the anti-ulcer drug famotidine

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 2004, International Union of Crystallography

    Dr Jacob Overgaard

  82. Experimental and Theoretical Charge Density Studies of Tetrafluorophthalonitrile and Tetrafluoroisophthalonitrile

    Article • The Journal of Physical Chemistry B, February 2004, American Chemical Society (ACS)

    Dr Jacob Overgaard

  83. Horseshoes, Rings, and Distorted Rings: Studies of Cyclic Chromium-Fluoride Cages

    Article • Angewandte Chemie, December 2003, Wiley

    Dr Jacob Overgaard

  84. Influence of Crystal Effects on Molecular Charge Densities in a Study of 9-Ethynyl-9-fluorenol

    Article • The Journal of Physical Chemistry A, November 2003, American Chemical Society (ACS)

    Dr Jacob Overgaard

  85. Experimental and Theoretical Electron Density Distribution and Magnetic Properties of the Butterfly-like Complex [Fe4O2(O2CCMe3)8(NC5H4Me)2]·2CH3CN

    Article • Inorganic Chemistry, October 2003, American Chemical Society (ACS)

    Dr Jacob Overgaard

  86. Testing theory beyond molecular structure: Electron density distributions of complex molecules

    Article • International Journal of Quantum Chemistry, October 2003, Wiley

    Dr Jacob Overgaard

  87. Electron Density Distributions of Redox Active Mixed Valence Carboxylate Bridged Trinuclear Iron Complexes

    Article • Journal of the American Chemical Society, August 2003, American Chemical Society (ACS)

    Dr Jacob Overgaard

  88. Flavone

    Article • Acta Crystallographica Section E Structure Reports Online, May 2003, International Union of Crystallography

    Dr Jacob Overgaard

  89. Experimental and Theoretical Charge Density Study of the Neurotransmitter Taurine

    Article • Chemistry - A European Journal, March 2003, Wiley

    Dr Jacob Overgaard

  90. X–N Charge density analysis of the hydrogen bonding motif in 1-(2-hydroxy-5-nitrophenyl)ethanoneElectronic supplementary information (ESI) available: multipole population coefficients and pseudoatom parameterization. See http://www.rsc.org/suppdata/ob/...

    Article • Organic & Biomolecular Chemistry, March 2003, Royal Society of Chemistry

    Dr Jacob Overgaard

  91. Experimental and theoretical charge distribution in (Z)-N-methyl-C-phenylnitrone

    Article • Organic & Biomolecular Chemistry, February 2003, Royal Society of Chemistry

    Dr Jacob Overgaard

  92. Synthesis and Characterization of Heterometallic {Cr7M} Wheels

    Article • Angewandte Chemie, January 2003, Wiley

    Dr Jacob Overgaard

  93. The electron density in flavones I. Baicalein

    Article • New Journal of Chemistry, January 2003, Royal Society of Chemistry

    Dr Jacob Overgaard, Dr Carlo Gatti

  94. Host–Guest Chemistry of the Chromium-Wheel Complex [Cr8F8(tBuCO2)16]: Prediction of Inclusion Capabilities by Using an Electrostatic Potential Distribution Determined by Modeling Synchrotron X-ray Structure Factors at 16 K

    Article • Chemistry - A European Journal, June 2002, Wiley

    Dr Jacob Overgaard

  95. Multi-temperature X-ray diffraction, Mössbauer spectroscopy and magnetic susceptibility studies of a solvated mixed-valence trinuclear iron formate, [Fe3O(HCO2)6(NC5H4CH3)3]·1.3(NC5H4CH3)

    Article • Journal of the Chemical Society Dalton Transactions, January 2002, Royal Society of Chemistry

    Dr Jacob Overgaard

  96. The Charge Density Distribution in a Model Compound of the Catalytic Triad in Serine Proteases

    Article • Chemistry - A European Journal, September 2001, Wiley

    Dr Jacob Overgaard

  97. Multi-Temperature Crystallographic Studies of Mixed-Valence Polynuclear Complexes; Valence Trapping Process in the Trinuclear Oxo-Bridged Iron Compound, [Fe3O(O2CC(CH3)3)6(C5H5

    Article • Journal of the American Chemical Society, November 2000, American Chemical Society (ACS)

    Dr Jacob Overgaard

  98. Experimental Charge Density of a Trinuclear Mixed-Valence Iron Compound

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 2000, International Union of Crystallography

    Dr Jacob Overgaard

  99. Strong N−H⋅⋅⋅O Hydrogen Bonding in a Model Compound of the Catalytic Triad in Serine Proteases

    Article • Angewandte Chemie, May 1999, Wiley

    Dr Jacob Overgaard